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	hartrees
Energy at 0K	-577.590283
Energy at 298.15K	-577.595347
HF Energy	-577.590283
Nuclear repulsion energy	146.542014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3128	6.94
2	A	3146	3046	4.24
3	A	3117	3018	12.77
4	A	3097	2999	4.62
5	A	3055	2958	15.04
6	A	1712	1658	11.40
7	A	1476	1429	5.78
8	A	1448	1402	6.30
9	A	1324	1282	8.29
10	A	1306	1264	18.05
11	A	1191	1154	3.69
12	A	1065	1031	3.77
13	A	1019	986	14.32
14	A	967	936	29.69
15	A	939	909	7.58
16	A	931	901	7.99
17	A	719	696	24.51
18	A	555	537	13.51
19	A	509	493	4.56
20	A	230	223	0.77
21	A	156	151	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	-1.745	-0.771	-0.006
C2	-1.313	0.461	-0.002
C3	0.111	0.943	0.002
Cl4	1.364	-0.328	-0.000
H5	-1.072	-1.610	0.009
H6	-2.811	-0.965	0.023
H7	-2.062	1.246	-0.003
H8	0.219	1.555	-0.890
H9	0.216	1.552	0.896

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3061	2.5268	3.1410	1.0761	1.0835	2.0418	3.1707	3.1713
C2	1.3061		1.5034	2.7916	2.0858	2.0687	1.0845	2.0818	2.0819
C3	2.5268	1.5034		1.7856	2.8142	3.4900	2.1937	1.0868	1.0868
Cl4	3.1410	2.7916	1.7856		2.7530	4.2236	3.7706	2.3771	2.3780
H5	1.0761	2.0858	2.8142	2.7530		1.8548	3.0231	3.5349	3.5277
H6	1.0835	2.0687	3.4900	4.2236	1.8548		2.3349	4.0458	4.0327
H7	2.0418	1.0845	2.1937	3.7706	3.0231	2.3349		2.4670	2.4683
H8	3.1707	2.0818	1.0868	2.3771	3.5349	4.0458	2.4670		1.7860
H9	3.1713	2.0819	1.0868	2.3780	3.5277	4.0327	2.4683	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.013	C1	C2	H7	117.022
C2	C1	H5	121.928	C2	C1	H6	119.632
C2	C3	Cl4	115.894	C2	C3	H8	105.848
C2	C3	H9	105.861	C3	C2	H7	114.965
Cl4	C3	H8	109.274	Cl4	C3	H9	109.347
H5	C1	H6	118.379	H8	C3	H9	110.506

All results from a given calculation for C₃H₅Cl (1-Propene, 3-chloro-)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.199
2	C	-0.131
3	C	-0.002
4	Cl	-0.188
5	H	0.107
6	H	0.100
7	H	0.106
8	H	0.103
9	H	0.103

	x	y	z	Total
	-1.331	1.417	0.000	1.945
CHELPG
AIM
ESP

	x	y	z
x	8.240	0.167	0.000
y	0.167	8.002	-0.000
z	0.000	-0.000	4.648

<r²>	115.838
(<r²>)^1/2	10.763

All results from a given calculation for C3H5Cl (1-Propene, 3-chloro-)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₅Cl (1-Propene, 3-chloro-)